MMsINC Database Search


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MMsINC code: MMs01610388

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(NN=C1CCC(CC1)CCC)c1cccnc1

InChI:

InChI=1/C15H21N3O/c1-2-4-12-6-8-14(9-7-12)17-18-15(19)13-5-3-10-16-11-13/h3,5,10-12H,2,4,6-9H2,1H3,(H,18,19)/b17-14-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.814 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -3.18801	SlogP: 3.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0378115	Sterimol/B1: 2.36945	Sterimol/B2: 2.49474	Sterimol/B3: 4.09402
Sterimol/B4: 6.71956	Sterimol/L: 17.1058

Surface and Volume Properties
Accessible surface: 528.845	Positive charged surface: 375.243	Negative charged surface: 153.602	Volume: 270.25
Hydrophobic surface: 425.359	Hydrophilic surface: 103.486

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.