MMsINC Database Search


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MMsINC code: MMs00324864

Type: Ionized
Formula: C₁₅H₂₃N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3CC[NH+](C)C)C)C

InChI:

InChI=1/C15H22N6O2/c1-9-10(2)21-11-12(18(5)15(23)19(6)13(11)22)16-14(21)20(9)8-7-17(3)4/h7-8H2,1-6H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3088 kcal/mol

Physical Properties
Molecular Weight: 319.389 g/mol	logS: -1.89146	SlogP: -0.3022	Reactive groups: 0

Topological Properties
Globularity: 0.0541252	Sterimol/B1: 2.65965	Sterimol/B2: 2.74201	Sterimol/B3: 3.9567
Sterimol/B4: 8.87863	Sterimol/L: 15.8263

Surface and Volume Properties
Accessible surface: 564.506	Positive charged surface: 463.855	Negative charged surface: 100.651	Volume: 311.5
Hydrophobic surface: 412.3	Hydrophilic surface: 152.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00324863
ASINEX-ZINC04314102