MMsINC Database Search


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MMsINC code: MMs03140097

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n1c2c(n(\N=C\c3cccnc3)c1NC)cccc2

InChI:

InChI=1/C14H13N5/c1-15-14-18-12-6-2-3-7-13(12)19(14)17-10-11-5-4-8-16-9-11/h2-10H,1H3,(H,15,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2888 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -2.84579	SlogP: 2.3552	Reactive groups: 0

Topological Properties
Globularity: 0.0659669	Sterimol/B1: 2.37295	Sterimol/B2: 3.55397	Sterimol/B3: 3.62482
Sterimol/B4: 9.34624	Sterimol/L: 14.5615

Surface and Volume Properties
Accessible surface: 501.372	Positive charged surface: 354.463	Negative charged surface: 146.91	Volume: 247.75
Hydrophobic surface: 428.222	Hydrophilic surface: 73.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.