MMsINC Database Search


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MMsINC code: MMs00095909

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3cc(NC(=O)C)c(cc3nc12)C)C

InChI:

InChI=1/C15H15N5O3/c1-7-5-10-11(6-9(7)16-8(2)21)18-13-12(17-10)14(22)20(4)15(23)19(13)3/h5-6H,1-4H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1142 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -1.85922	SlogP: 1.53842	Reactive groups: 0

Topological Properties
Globularity: 0.0128148	Sterimol/B1: 2.37934	Sterimol/B2: 2.57687	Sterimol/B3: 2.6249
Sterimol/B4: 7.4735	Sterimol/L: 15.8602

Surface and Volume Properties
Accessible surface: 532.167	Positive charged surface: 368.774	Negative charged surface: 163.393	Volume: 280.125
Hydrophobic surface: 368.076	Hydrophilic surface: 164.091

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.