MMsINC Database Search


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MMsINC code: MMs01004639

Type: Neutral
Formula: C₁₄H₁₃N₅O₃

SMILES:

O=C1N(C)C(=O)Nc2nc3cc(NC(=O)C)c(cc3nc12)C

InChI:

InChI=1/C14H13N5O3/c1-6-4-9-10(5-8(6)15-7(2)20)17-12-11(16-9)13(21)19(3)14(22)18-12/h4-5H,1-3H3,(H,15,20)(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5159 kcal/mol

Physical Properties
Molecular Weight: 299.29 g/mol	logS: -1.96521	SlogP: 1.51412	Reactive groups: 0

Topological Properties
Globularity: 0.0103757	Sterimol/B1: 2.35026	Sterimol/B2: 2.50161	Sterimol/B3: 2.59644
Sterimol/B4: 6.80017	Sterimol/L: 15.9308

Surface and Volume Properties
Accessible surface: 506.389	Positive charged surface: 323.505	Negative charged surface: 182.884	Volume: 259.625
Hydrophobic surface: 295.922	Hydrophilic surface: 210.467

Pharmacophoric Properties
Hydrogen bond donors: 2	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.