MMsINC Database Search


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MMsINC code: MMs02669394

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

O(c1cc(ccc1)C)c1ncnc(-n2ncc(C(OC)=O)c2N)c1

InChI:

InChI=1/C16H15N5O3/c1-10-4-3-5-11(6-10)24-14-7-13(18-9-19-14)21-15(17)12(8-20-21)16(22)23-2/h3-9H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7286 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -3.73467	SlogP: 2.13182	Reactive groups: 0

Topological Properties
Globularity: 0.0329812	Sterimol/B1: 2.27101	Sterimol/B2: 2.4164	Sterimol/B3: 4.86402
Sterimol/B4: 6.15949	Sterimol/L: 19.1776

Surface and Volume Properties
Accessible surface: 581.862	Positive charged surface: 399.344	Negative charged surface: 182.517	Volume: 299.375
Hydrophobic surface: 439.444	Hydrophilic surface: 142.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.