MMsINC Database Search


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MMsINC code: MMs00831758

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C1CC(Cc2nc(ncc12)Nc1[nH]c2c(n1)cccc2)(C)C

InChI:

InChI=1/C17H17N5O/c1-17(2)7-13-10(14(23)8-17)9-18-15(21-13)22-16-19-11-5-3-4-6-12(11)20-16/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3805 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -5.28707	SlogP: 3.25157	Reactive groups: 0

Topological Properties
Globularity: 0.027256	Sterimol/B1: 3.03266	Sterimol/B2: 3.25392	Sterimol/B3: 3.80905
Sterimol/B4: 5.50091	Sterimol/L: 17.6974

Surface and Volume Properties
Accessible surface: 547.769	Positive charged surface: 362.414	Negative charged surface: 185.354	Volume: 290.125
Hydrophobic surface: 372.493	Hydrophilic surface: 175.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.