MMsINC Database Search


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MMsINC code: MMs00120097

Type: Neutral
Formula: C₁₅H₁₆N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)N)NCc1ccccc1)C

InChI:

InChI=1/C15H16N6O3/c1-20-12-11(13(23)19-15(20)24)21(8-10(16)22)14(18-12)17-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,16,22)(H,17,18)(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.3019 kcal/mol

Physical Properties
Molecular Weight: 328.332 g/mol	logS: -3.23898	SlogP: 0.8129	Reactive groups: 0

Topological Properties
Globularity: 0.0742037	Sterimol/B1: 1.9927	Sterimol/B2: 3.16499	Sterimol/B3: 4.06542
Sterimol/B4: 9.38308	Sterimol/L: 16.0056

Surface and Volume Properties
Accessible surface: 569.07	Positive charged surface: 380.981	Negative charged surface: 188.089	Volume: 292.375
Hydrophobic surface: 322.714	Hydrophilic surface: 246.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.