MMsINC Database Search


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MMsINC code: MMs00490778

Type: Ionized
Formula: C₁₃H₁₉N₆O+

SMILES:

O(C)c1cc2c([nH]cc2CCNC(NC(=[NH2+])N)=N)cc1

InChI:

InChI=1/C13H18N6O/c1-20-9-2-3-11-10(6-9)8(7-18-11)4-5-17-13(16)19-12(14)15/h2-3,6-7,18H,4-5H2,1H3,(H6,14,15,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-100.658 kcal/mol

Physical Properties
Molecular Weight: 275.336 g/mol	logS: -2.48563	SlogP: -1.09326	Reactive groups: 0

Topological Properties
Globularity: 0.0428599	Sterimol/B1: 2.57677	Sterimol/B2: 2.96484	Sterimol/B3: 3.73637
Sterimol/B4: 7.8899	Sterimol/L: 16.8816

Surface and Volume Properties
Accessible surface: 541.241	Positive charged surface: 409.932	Negative charged surface: 126.956	Volume: 268.25
Hydrophobic surface: 275.63	Hydrophilic surface: 265.611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00490777
CHEMBLOCK-ZINC00054500