MMsINC Database Search


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MMsINC code: MMs02301755

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C(Nc1cc2c(nc(cc2N)C)cc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5381 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -2.15699	SlogP: 1.61602	Reactive groups: 0

Topological Properties
Globularity: 0.0137898	Sterimol/B1: 2.41239	Sterimol/B2: 2.49561	Sterimol/B3: 3.36212
Sterimol/B4: 5.72259	Sterimol/L: 13.9933

Surface and Volume Properties
Accessible surface: 423.75	Positive charged surface: 275.309	Negative charged surface: 143.131	Volume: 202
Hydrophobic surface: 227.105	Hydrophilic surface: 196.645

Pharmacophoric Properties
Hydrogen bond donors: 3	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.