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MMsINC code: MMs02409851

Type: Ionized
Formula: C₁₅H₁₅N₆O₃-

SMILES:

O=C1NC(=NC=2NCC(=NC1=2)CCNc1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1483 kcal/mol

Physical Properties
Molecular Weight: 327.324 g/mol	logS: -3.07859	SlogP: -1.4901	Reactive groups: 0

Topological Properties
Globularity: 0.00598474	Sterimol/B1: 2.37329	Sterimol/B2: 2.3757	Sterimol/B3: 4.13599
Sterimol/B4: 5.26535	Sterimol/L: 19.0746

Surface and Volume Properties
Accessible surface: 577.631	Positive charged surface: 369.092	Negative charged surface: 208.539	Volume: 291.625
Hydrophobic surface: 244.979	Hydrophilic surface: 332.652

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02409850
NCID-ZINC04823107