MMsINC Database Search


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MMsINC code: MMs01645018

Type: Tautomer
Formula: C₁₇H₁₃N₅

SMILES:

[nH]1ccnc1-c1c(n[nH]c1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C17H13N5/c1-2-4-12(5-3-1)15-14(17-19-10-11-20-17)16(22-21-15)13-6-8-18-9-7-13/h1-11H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8115 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -4.64302	SlogP: 3.5288	Reactive groups: 0

Topological Properties
Globularity: 0.0688914	Sterimol/B1: 3.14026	Sterimol/B2: 3.21567	Sterimol/B3: 4.62384
Sterimol/B4: 5.53529	Sterimol/L: 14.7575

Surface and Volume Properties
Accessible surface: 503.258	Positive charged surface: 331.925	Negative charged surface: 171.333	Volume: 274.375
Hydrophobic surface: 395.817	Hydrophilic surface: 107.441

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs01645017
ENAMINE-ZINC05902639