MMsINC Database Search


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MMsINC code: MMs00062910

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

OC1CN(c2n(c3c(n2)N(C)C(=O)NC3=O)C1)c1ccccc1

InChI:

InChI=1/C15H15N5O3/c1-18-12-11(13(22)17-15(18)23)20-8-10(21)7-19(14(20)16-12)9-5-3-2-4-6-9/h2-6,10,21H,7-8H2,1H3,(H,17,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1044 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -3.09363	SlogP: 0.9617	Reactive groups: 0

Topological Properties
Globularity: 0.0267903	Sterimol/B1: 2.4673	Sterimol/B2: 2.86856	Sterimol/B3: 3.08105
Sterimol/B4: 8.8402	Sterimol/L: 14.1174

Surface and Volume Properties
Accessible surface: 505.211	Positive charged surface: 334.93	Negative charged surface: 170.28	Volume: 275.25
Hydrophobic surface: 307.655	Hydrophilic surface: 197.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.