MMsINC Database Search


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MMsINC code: MMs02402754

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1NC=Nc2n(cnc12)CCCCc1ccccc1

InChI:

InChI=1/C15H16N4O/c20-15-13-14(16-10-17-15)19(11-18-13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9867 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.5965	SlogP: 2.57557	Reactive groups: 0

Topological Properties
Globularity: 0.0311945	Sterimol/B1: 2.8304	Sterimol/B2: 3.49739	Sterimol/B3: 4.11382
Sterimol/B4: 5.13404	Sterimol/L: 17.1656

Surface and Volume Properties
Accessible surface: 522.767	Positive charged surface: 348.832	Negative charged surface: 173.935	Volume: 264.375
Hydrophobic surface: 383.81	Hydrophilic surface: 138.957

Pharmacophoric Properties
Hydrogen bond donors: 1	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.