MMsINC Database Search


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MMsINC code: MMs00102404

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1cccc(C)c1C)C

InChI:

InChI=1/C17H19N5O3/c1-10-6-5-7-12(11(10)2)19-13(23)8-22-9-18-15-14(22)16(24)21(4)17(25)20(15)3/h5-7,9H,8H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4181 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.31915	SlogP: 2.04684	Reactive groups: 0

Topological Properties
Globularity: 0.101695	Sterimol/B1: 3.64515	Sterimol/B2: 4.2651	Sterimol/B3: 4.68528
Sterimol/B4: 5.60087	Sterimol/L: 16.823

Surface and Volume Properties
Accessible surface: 580.473	Positive charged surface: 417.479	Negative charged surface: 162.994	Volume: 316.5
Hydrophobic surface: 468.05	Hydrophilic surface: 112.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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.