MMsINC Database Search


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MMsINC code: MMs02636283

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

n1c(ccnc1N)-c1ccc(N)cc1

InChI:

InChI=1/C10H10N4/c11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9/h1-6H,11H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3275 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -2.72642	SlogP: 1.308	Reactive groups: 0

Topological Properties
Globularity: 2.11706e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09864	Sterimol/B3: 2.74013
Sterimol/B4: 5.33053	Sterimol/L: 12.7622

Surface and Volume Properties
Accessible surface: 384.165	Positive charged surface: 256.558	Negative charged surface: 122.071	Volume: 180.875
Hydrophobic surface: 214.942	Hydrophilic surface: 169.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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.