MMsINC Database Search


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MMsINC code: MMs01433414

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C(NNc1ncnc2c1cccc2)CC

InChI:

InChI=1/C11H12N4O/c1-2-10(16)14-15-11-8-5-3-4-6-9(8)12-7-13-11/h3-7H,2H2,1H3,(H,14,16)(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0543 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -2.55419	SlogP: 1.4829	Reactive groups: 0

Topological Properties
Globularity: 0.0089742	Sterimol/B1: 2.37513	Sterimol/B2: 2.37604	Sterimol/B3: 3.83546
Sterimol/B4: 5.88643	Sterimol/L: 14.7196

Surface and Volume Properties
Accessible surface: 440.116	Positive charged surface: 278.255	Negative charged surface: 156.325	Volume: 207.25
Hydrophobic surface: 280.302	Hydrophilic surface: 159.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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.