MMsINC Database Search


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MMsINC code: MMs02619864

Type: Neutral
Formula: C₉H₈N₄

SMILES:

n1ccccc1Nc1ncccn1

InChI:

InChI=1/C9H8N4/c1-2-5-10-8(4-1)13-9-11-6-3-7-12-9/h1-7H,(H,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1897 kcal/mol

Physical Properties
Molecular Weight: 172.191 g/mol	logS: -1.56292	SlogP: 1.6152	Reactive groups: 0

Topological Properties
Globularity: 0.000551352	Sterimol/B1: 2.09723	Sterimol/B2: 2.20442	Sterimol/B3: 3.31016
Sterimol/B4: 4.53392	Sterimol/L: 12.0455

Surface and Volume Properties
Accessible surface: 365.734	Positive charged surface: 268.681	Negative charged surface: 97.0527	Volume: 166.625
Hydrophobic surface: 303.04	Hydrophilic surface: 62.694

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.