MMsINC Database Search


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MMsINC code: MMs03809288

Type: Neutral
Formula: C₁₇H₁₇N₅O-2

SMILES:

O=C(NCC[N-]CC[NH-])c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C17H17N5O/c18-8-9-19-10-11-20-17(23)12-4-3-7-15-16(12)22-14-6-2-1-5-13(14)21-15/h1-7,18H,8-11H2,(H,20,23)/q-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.134 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.15277	SlogP: 2.1694	Reactive groups: 0

Topological Properties
Globularity: 0.00669265	Sterimol/B1: 2.37523	Sterimol/B2: 2.3755	Sterimol/B3: 3.50339
Sterimol/B4: 7.61736	Sterimol/L: 19.9257

Surface and Volume Properties
Accessible surface: 588.504	Positive charged surface: 360.804	Negative charged surface: 227.7	Volume: 301
Hydrophobic surface: 437.458	Hydrophilic surface: 151.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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.