MMsINC Database Search


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MMsINC code: MMs03203995

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

[nH]1c2cc(c3ncccc3c2nc1N)C

InChI:

InChI=1/C11H10N4/c1-6-5-8-10(15-11(12)14-8)7-3-2-4-13-9(6)7/h2-5H,1H3,(H3,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5232 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -2.87621	SlogP: 2.00172	Reactive groups: 0

Topological Properties
Globularity: 0.00908741	Sterimol/B1: 2.10438	Sterimol/B2: 2.36961	Sterimol/B3: 2.51198
Sterimol/B4: 7.58335	Sterimol/L: 12.0789

Surface and Volume Properties
Accessible surface: 395.663	Positive charged surface: 272.947	Negative charged surface: 117.123	Volume: 189
Hydrophobic surface: 254.495	Hydrophilic surface: 141.168

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.