MMsINC Database Search


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MMsINC code: MMs02361433

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O=C1NC(=NC(C)=C1CCCNC(=O)c1ccccc1)N

InChI:

InChI=1/C15H18N4O2/c1-10-12(14(21)19-15(16)18-10)8-5-9-17-13(20)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,17,20)(H3,16,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.36957 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -2.95372	SlogP: 0.9151	Reactive groups: 0

Topological Properties
Globularity: 0.0632264	Sterimol/B1: 2.46285	Sterimol/B2: 2.46942	Sterimol/B3: 5.86353
Sterimol/B4: 6.08047	Sterimol/L: 17.5183

Surface and Volume Properties
Accessible surface: 538.752	Positive charged surface: 345.459	Negative charged surface: 193.293	Volume: 275.5
Hydrophobic surface: 340.868	Hydrophilic surface: 197.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.