MMsINC Database Search


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MMsINC code: MMs02292088

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)Cc1ccc(N)cc1)C

InChI:

InChI=1/C15H17N5O2/c1-18-11(8-9-4-6-10(16)7-5-9)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4801 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -2.04396	SlogP: 1.59407	Reactive groups: 0

Topological Properties
Globularity: 0.130213	Sterimol/B1: 2.00736	Sterimol/B2: 3.33721	Sterimol/B3: 4.78566
Sterimol/B4: 7.43272	Sterimol/L: 14.7143

Surface and Volume Properties
Accessible surface: 526.691	Positive charged surface: 399.544	Negative charged surface: 127.147	Volume: 277.125
Hydrophobic surface: 376.661	Hydrophilic surface: 150.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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.