MMsINC Database Search


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MMsINC code: MMs02102551

Type: Neutral
Formula: C₉H₈N₄

SMILES:

n1c(ccnc1N)-c1ccncc1

InChI:

InChI=1/C9H8N4/c10-9-12-6-3-8(13-9)7-1-4-11-5-2-7/h1-6H,(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.44052 kcal/mol

Physical Properties
Molecular Weight: 172.191 g/mol	logS: -1.7474	SlogP: 1.1208	Reactive groups: 0

Topological Properties
Globularity: 2.81297e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 2.7329
Sterimol/B4: 5.66228	Sterimol/L: 11.3536

Surface and Volume Properties
Accessible surface: 354.207	Positive charged surface: 257.944	Negative charged surface: 90.7273	Volume: 165.125
Hydrophobic surface: 232.046	Hydrophilic surface: 122.161

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.