MMsINC Database Search


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MMsINC code: MMs02273876

Type: Tautomer
Formula: C₁₄H₁₃N₅

SMILES:

n1c2ccc(nc2nc(N)c1-c1ccccc1C)N

InChI:

InChI=1/C14H13N5/c1-8-4-2-3-5-9(8)12-13(16)19-14-10(17-12)6-7-11(15)18-14/h2-7H,1H3,(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7198 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -4.06894	SlogP: 2.16462	Reactive groups: 0

Topological Properties
Globularity: 0.0530283	Sterimol/B1: 2.14366	Sterimol/B2: 2.17201	Sterimol/B3: 4.02217
Sterimol/B4: 6.81279	Sterimol/L: 14.8764

Surface and Volume Properties
Accessible surface: 468.069	Positive charged surface: 291.266	Negative charged surface: 174.588	Volume: 238.875
Hydrophobic surface: 278.628	Hydrophilic surface: 189.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02273875
NCID-ZINC01628051