MMsINC Database Search


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MMsINC code: MMs02672676

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

[nH]1c2cc(C)c(cc2nc1NC#N)C

InChI:

InChI=1/C10H10N4/c1-6-3-8-9(4-7(6)2)14-10(13-8)12-5-11/h3-4H,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5527 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -3.58395	SlogP: 2.07272	Reactive groups: 0

Topological Properties
Globularity: 0.0152192	Sterimol/B1: 2.1006	Sterimol/B2: 2.41789	Sterimol/B3: 2.51198
Sterimol/B4: 5.64282	Sterimol/L: 12.9115

Surface and Volume Properties
Accessible surface: 392.182	Positive charged surface: 228.622	Negative charged surface: 163.56	Volume: 183.125
Hydrophobic surface: 225.044	Hydrophilic surface: 167.138

Pharmacophoric Properties
Hydrogen bond donors: 3	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.