MMsINC Database Search


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MMsINC code: MMs01728264

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n1nc(NN)c2c(cccc2)c1Cc1ccncc1

InChI:

InChI=1/C14H13N5/c15-17-14-12-4-2-1-3-11(12)13(18-19-14)9-10-5-7-16-8-6-10/h1-8H,9,15H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.561 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -2.70722	SlogP: 1.90117	Reactive groups: 0

Topological Properties
Globularity: 0.110143	Sterimol/B1: 2.49689	Sterimol/B2: 3.57779	Sterimol/B3: 3.63782
Sterimol/B4: 7.52926	Sterimol/L: 12.5124

Surface and Volume Properties
Accessible surface: 461.597	Positive charged surface: 299.92	Negative charged surface: 152.296	Volume: 242.125
Hydrophobic surface: 317.015	Hydrophilic surface: 144.582

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.