MMsINC Database Search


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MMsINC code: MMs02083608

Type: Neutral
Formula: C₁₈H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C=C(N3CC(O)CO)c1ccccc1)C

InChI:

InChI=1/C18H19N5O4/c1-20-15-14(16(26)21(2)18(20)27)23-9-13(11-6-4-3-5-7-11)22(17(23)19-15)8-12(25)10-24/h3-7,9,12,24-25H,8,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0644 kcal/mol

Physical Properties
Molecular Weight: 369.381 g/mol	logS: -3.06726	SlogP: 0.6537	Reactive groups: 0

Topological Properties
Globularity: 0.057306	Sterimol/B1: 3.09395	Sterimol/B2: 3.58937	Sterimol/B3: 3.83286
Sterimol/B4: 7.56706	Sterimol/L: 15.7314

Surface and Volume Properties
Accessible surface: 598.155	Positive charged surface: 419.103	Negative charged surface: 179.052	Volume: 333.75
Hydrophobic surface: 418.489	Hydrophilic surface: 179.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.