MMsINC Database Search


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MMsINC code: MMs02415768

Type: Neutral
Formula: C₁₂H₂₁N₅+2

SMILES:

[NH2+]=C(NCCCCc1ccccc1)NC(=[NH2+])N

InChI:

InChI=1/C12H19N5/c13-11(14)17-12(15)16-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H6,13,14,15,16,17)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-97.61 kcal/mol

Physical Properties
Molecular Weight: 235.335 g/mol	logS: -2.83795	SlogP: -2.62263	Reactive groups: 0

Topological Properties
Globularity: 0.0432857	Sterimol/B1: 3.29491	Sterimol/B2: 3.43579	Sterimol/B3: 3.50776
Sterimol/B4: 3.75667	Sterimol/L: 18.0547

Surface and Volume Properties
Accessible surface: 524.488	Positive charged surface: 401.246	Negative charged surface: 123.243	Volume: 251.375
Hydrophobic surface: 311.003	Hydrophilic surface: 213.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02415770
NCID-ZINC04915850