MMsINC Database Search


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MMsINC code: MMs00406258

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C1NC(=NN=C1)NC(C)c1ccccc1

InChI:

InChI=1/C11H12N4O/c1-8(9-5-3-2-4-6-9)13-11-14-10(16)7-12-15-11/h2-8H,1H3,(H2,13,14,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7695 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -2.5696	SlogP: 0.9043	Reactive groups: 0

Topological Properties
Globularity: 0.101514	Sterimol/B1: 2.24853	Sterimol/B2: 2.32052	Sterimol/B3: 4.81161
Sterimol/B4: 5.24593	Sterimol/L: 13.7571

Surface and Volume Properties
Accessible surface: 432.291	Positive charged surface: 253.645	Negative charged surface: 178.646	Volume: 205.375
Hydrophobic surface: 256.793	Hydrophilic surface: 175.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.