MMsINC Database Search


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MMsINC code: MMs03161002

Type: Neutral
Formula: C₁₅H₂₂N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1)C(C)C

InChI:

InChI=1/C15H22N4O3/c1-11(2)15(20)18-8-6-17(7-9-18)12-4-5-14(19(21)22)13(10-12)16-3/h4-5,10-11,16H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.161 kcal/mol

Physical Properties
Molecular Weight: 306.366 g/mol	logS: -2.5253	SlogP: 1.9411	Reactive groups: 0

Topological Properties
Globularity: 0.077454	Sterimol/B1: 2.03863	Sterimol/B2: 4.19658	Sterimol/B3: 5.12492
Sterimol/B4: 5.75506	Sterimol/L: 16.1983

Surface and Volume Properties
Accessible surface: 541.003	Positive charged surface: 368.388	Negative charged surface: 172.614	Volume: 293.75
Hydrophobic surface: 376.104	Hydrophilic surface: 164.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.