MMsINC Database Search


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MMsINC code: MMs02421213

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O=C1NC(=NC(=C1)c1ccccc1)NCCCC(N)C(O)=O

InChI:

InChI=1/C15H18N4O3/c16-11(14(21)22)7-4-8-17-15-18-12(9-13(20)19-15)10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8,16H2,(H,21,22)(H2,17,18,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8321 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.66526	SlogP: 0.295	Reactive groups: 0

Topological Properties
Globularity: 0.025444	Sterimol/B1: 2.42664	Sterimol/B2: 3.09969	Sterimol/B3: 3.28874
Sterimol/B4: 8.9212	Sterimol/L: 16.1463

Surface and Volume Properties
Accessible surface: 557.123	Positive charged surface: 345.245	Negative charged surface: 211.878	Volume: 282.625
Hydrophobic surface: 307.795	Hydrophilic surface: 249.328

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.