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MMsINC code: MMs02409850

Type: Neutral
Formula: C₁₅H₁₆N₆O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3807 kcal/mol

Physical Properties
Molecular Weight: 328.332 g/mol	logS: -2.81814	SlogP: -0.1554	Reactive groups: 0

Topological Properties
Globularity: 0.0090138	Sterimol/B1: 2.41831	Sterimol/B2: 2.69629	Sterimol/B3: 4.18706
Sterimol/B4: 5.41089	Sterimol/L: 18.3038

Surface and Volume Properties
Accessible surface: 569.753	Positive charged surface: 393.626	Negative charged surface: 176.127	Volume: 291.625
Hydrophobic surface: 235.334	Hydrophilic surface: 334.419

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02409851
NCID-ZINC04823107