MMsINC Database Search


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MMsINC code: MMs00407965

Type: Neutral
Formula: C₁₅H₁₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1ccncc1)C

InChI:

InChI=1/C15H16N6O3/c1-19-13-12(14(23)20(2)15(19)24)21(9-17-13)8-5-11(22)18-10-3-6-16-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3,(H,16,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.74956 kcal/mol

Physical Properties
Molecular Weight: 328.332 g/mol	logS: -1.30854	SlogP: 1.2151	Reactive groups: 0

Topological Properties
Globularity: 0.0434257	Sterimol/B1: 2.57417	Sterimol/B2: 3.8462	Sterimol/B3: 3.89928
Sterimol/B4: 6.11303	Sterimol/L: 17.2519

Surface and Volume Properties
Accessible surface: 560.066	Positive charged surface: 440.121	Negative charged surface: 119.944	Volume: 293.5
Hydrophobic surface: 413.428	Hydrophilic surface: 146.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.