MMsINC Database Search


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MMsINC code: MMs02899176

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

OC(=O)c1cc2ncnc(NCCCN(C)C)c2cc1

InChI:

InChI=1/C14H18N4O2/c1-18(2)7-3-6-15-13-11-5-4-10(14(19)20)8-12(11)16-9-17-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5874 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -2.3112	SlogP: 1.6916	Reactive groups: 0

Topological Properties
Globularity: 0.019617	Sterimol/B1: 2.39362	Sterimol/B2: 3.75871	Sterimol/B3: 4.16679
Sterimol/B4: 5.74496	Sterimol/L: 17.4284

Surface and Volume Properties
Accessible surface: 530.192	Positive charged surface: 404.472	Negative charged surface: 120.026	Volume: 265.875
Hydrophobic surface: 348.705	Hydrophilic surface: 181.487

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.