MMsINC Database Search


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MMsINC code: MMs00088369

Type: Ionized
Formula: C₁₅H₂₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CC[NH+](CC1)C)C

InChI:

InChI=1/C15H22N6O2/c1-10(2)9-21-11-12(19(4)15(23)17-13(11)22)16-14(21)20-7-5-18(3)6-8-20/h1,5-9H2,2-4H3,(H,17,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.44 kcal/mol

Physical Properties
Molecular Weight: 319.389 g/mol	logS: -1.85899	SlogP: -0.6401	Reactive groups: 0

Topological Properties
Globularity: 0.128497	Sterimol/B1: 2.31754	Sterimol/B2: 3.71821	Sterimol/B3: 5.43371
Sterimol/B4: 7.29638	Sterimol/L: 14.9748

Surface and Volume Properties
Accessible surface: 541.803	Positive charged surface: 431.879	Negative charged surface: 109.924	Volume: 310.25
Hydrophobic surface: 317.121	Hydrophilic surface: 224.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00088368
ASINEX-ZINC00189490