MMsINC Database Search


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MMsINC code: MMs02105102

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O=C(NNC(=O)c1ncn(c1)-c1nc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H17N5O2/c1-12-6-8-14(9-7-12)17(24)21-22-18(25)15-10-23(11-19-15)16-5-3-4-13(2)20-16/h3-11H,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4214 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.89884	SlogP: 1.95894	Reactive groups: 0

Topological Properties
Globularity: 0.0022585	Sterimol/B1: 2.51222	Sterimol/B2: 2.51392	Sterimol/B3: 3.52383
Sterimol/B4: 5.52345	Sterimol/L: 21.0071

Surface and Volume Properties
Accessible surface: 621.115	Positive charged surface: 358.595	Negative charged surface: 262.521	Volume: 319.875
Hydrophobic surface: 473.298	Hydrophilic surface: 147.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.