MMsINC Database Search


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MMsINC code: MMs02817328

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1c2c(ccc1C)c(N)cc1c2nc(cc1)C

InChI:

InChI=1/C14H13N3/c1-8-3-5-10-7-12(15)11-6-4-9(2)17-14(11)13(10)16-8/h3-7H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8035 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.90962	SlogP: 2.98204	Reactive groups: 0

Topological Properties
Globularity: 0.0129179	Sterimol/B1: 2.51196	Sterimol/B2: 2.51208	Sterimol/B3: 3.05696
Sterimol/B4: 7.68391	Sterimol/L: 12.1611

Surface and Volume Properties
Accessible surface: 446.266	Positive charged surface: 278.251	Negative charged surface: 156.831	Volume: 225.25
Hydrophobic surface: 362.786	Hydrophilic surface: 83.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.